CID 462649

[6-(azidomethyl)dithiin-3-yl]methanol

Structural Information

Molecular Formula
C6H7N3OS2
SMILES
C1=C(SSC(=C1)CO)CN=[N+]=[N-]
InChI
InChI=1S/C6H7N3OS2/c7-9-8-3-5-1-2-6(4-10)12-11-5/h1-2,10H,3-4H2
InChIKey
VUJXCCZDGDMKLS-UHFFFAOYSA-N
Compound name
[6-(azidomethyl)dithiin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

201.00305 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.01033 133.2
[M+Na]+ 223.99227 139.4
[M-H]- 199.99577 137.5
[M+NH4]+ 219.03687 151.9
[M+K]+ 239.96621 130.5
[M+H-H2O]+ 184.00031 130.6
[M+HCOO]- 246.00125 150.9
[M+CH3COO]- 260.01690 181.8
[M+Na-2H]- 221.97772 139.1
[M]+ 201.00250 130.1
[M]- 201.00360 130.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe